6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene

C16H13NO4S — CID 23087551

IUPAC6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene
SMILESCOc1ccc(-c2cc3ccc(OC)cc3s2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO4S/c1-20-11-5-6-13(14(8-11)17(18)19)16-7-10-3-4-12(21-2)9-15(10)22-16/h3-9H,1-2H3
InChIKeyXPLYOGKYSQXYAX-UHFFFAOYSA-N
MW315.35 g/mol
LogP4.49
Rot. Bonds4

About 6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene

6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene (PubChem CID 23087551) has the molecular formula C16H13NO4S and a molecular weight of 315.35 g/mol. Its IUPAC name is 6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene.

Molecular Properties

Compound Name6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene
PubChem CID23087551
Molecular FormulaC16H13NO4S
Molecular Weight315.35 g/mol
Exact Mass315.06
IUPAC Name6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene
SMILESCOc1ccc(-c2cc3ccc(OC)cc3s2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13NO4S/c1-20-11-5-6-13(14(8-11)17(18)19)16-7-10-3-4-12(21-2)9-15(10)22-16/h3-9H,1-2H3
InChIKeyXPLYOGKYSQXYAX-UHFFFAOYSA-N
XLogP4.49
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
sodium 4-methoxy-2-nitrobenzenethiol
CID 23676641
methyl 2-[5-methoxy-2-(4-methoxy-2-nitrophenyl)phenyl]acetate
CID 164598415
2-(1-benzothiophen-2-yl)-5-methoxyaniline
CID 24827981
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
5-(4-methoxy-2-nitrophenyl)furan-2-carbonyl chloride
CID 17274075
2-(4-methoxy-2-nitrophenyl)cyclohex-2-en-1-one
CID 11368611
1-isocyano-4-methoxy-2-nitrobenzene
CID 11788603
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
2-[(1Z)-cyclododecen-1-yl]-6-methoxy-1-benzothiophene
CID 19002827
ethane;5-methoxy-2-nitrophenol
CID 143133372

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene?
The IUPAC name of 6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene (CID 23087551) is 6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene.
What is the SMILES notation for 6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene?
The canonical SMILES for 6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene is COc1ccc(-c2cc3ccc(OC)cc3s2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene?
The InChIKey is XPLYOGKYSQXYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4S/c1-20-11-5-6-13(14(8-11)17(18)19)16-7-10-3-4-12(21-2)9-15(10)22-16/h3-9H,1-2H3.
What are the key properties of 6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene?
6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene has a molecular weight of 315.35 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(4-methoxy-2-nitrophenyl)-1-benzothiophene is sourced from PubChem (CID 23087551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).